4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide

C16H15N3O3S — CID 2198865

IUPAC4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15N3O3S/c1-10-3-6-12(7-4-10)15(20)18-16(23)17-13-8-5-11(2)14(9-13)19(21)22/h3-9H,1-2H3,(H2,17,18,20,23)
InChIKeyRKIFNZUQBIQDMU-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.34
Rot. Bonds3

About 4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide

4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide (PubChem CID 2198865) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
PubChem CID2198865
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15N3O3S/c1-10-3-6-12(7-4-10)15(20)18-16(23)17-13-8-5-11(2)14(9-13)19(21)22/h3-9H,1-2H3,(H2,17,18,20,23)
InChIKeyRKIFNZUQBIQDMU-UHFFFAOYSA-N
XLogP3.34
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339283
N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 883147
N-[(3,5-dichlorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1337984
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 3836367
2-fluoro-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4950441
N-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1336942
N-[(3-acetamido-4-methylphenyl)carbamothioyl]-4-methylbenzamide
CID 54777506
4-methyl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 18823000
4-acetamido-N-(4-methyl-3-nitrophenyl)benzamide
CID 78783914
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1337935
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide
CID 3476047
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339084

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide (CID 2198865) is 4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is RKIFNZUQBIQDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-10-3-6-12(7-4-10)15(20)18-16(23)17-13-8-5-11(2)14(9-13)19(21)22/h3-9H,1-2H3,(H2,17,18,20,23).
What are the key properties of 4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide?
4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 329.38 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 2198865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).